(2H-1,3-benzodioxol-5-ylmethyl)[(3-ethoxy-4-methoxyphenyl)methyl]amine hydrochloride

• ChemBase ID: 11209
• Molecular Formular: C18H22ClNO4
• Molecular Mass: 351.82458
• Monoisotopic Mass: 351.12373587
• SMILES: c12c(OCO1)ccc(c2)CNCc1cc(c(cc1)OC)OCC.Cl
• Canonical SMILES: CCOc1cc(CNCc2ccc3c(c2)OCO3)ccc1OC.Cl
• InChI: InChI=1S/C18H21NO4.ClH/c1-3-21-17-8-13(4-6-15(17)20-2)10-19-11-14-5-7-16-18(9-14)23-12-22-16;/h4-9,19H,3,10-12H2,1-2H3;1H
• InChIKey: OJVVUABMBVJUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[(3-ethoxy-4-methoxyphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[(3-ethoxy-4-methoxyphenyl)methyl]amine hydrochloride
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-(3-ethoxy-4-methoxy-benzyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD06799778
• PubChem SID: 160974516
• PubChem CID: 24746943

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.041199777
• LogD (pH = 7.4): 1.673655
• Log P: 2.9207666
• Molar Refractivity: 87.3605 cm^3
• Polarizability: 34.465084 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false